Relaxation No Force

structure determination,...

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lilymali03
Posts: 10
Joined: Mon Jul 13, 2020 11:30 pm

Relaxation No Force

Post by lilymali03 » Tue Jul 14, 2020 8:44 am

Hi,

I am a relatively new user of Abinit. I am having some trouble with the V3Si cubic structure. Starting with the experimental lattice constants, I first relaxed the structure to find the optimized lattice constants, and it was able to converge. I plotted the structure using Xcrysden and it seemed to match. Then, I did my ecut, ngkpt, and tsmear convergences. But when I tried to run the relaxation again after that, the program was unable to find the ground state, and I ended up getting an error that "Dilatmx has been exceeded too many times." When I look at my output, the forces in each SCF cycle are extremely small, but the MD gradient cannot seem to converge. I am very confused as to why this is happening, and any help would be appreciated. I've attached my input and output files. Thank you!
Attachments
V3Sirelaxation.in
(2.14 KiB) Downloaded 43 times
V3Sirelaxation.out
(263.21 KiB) Downloaded 36 times

ebousquet
Posts: 469
Joined: Tue Apr 19, 2011 11:13 am
Location: University of Liege, Belgium

Re: Relaxation No Force

Post by ebousquet » Sun Aug 09, 2020 4:31 pm

Dear lilymali03,
Your problem is the same as in this post, at least the response is the same:
viewtopic.php?f=8&t=4476
Best wishes,
Eric

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